diethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate

C21H28N4O7 — CID 71720919

IUPACdiethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1nn(C(=O)OC(C)(C)C)c2ncccc12)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C21H28N4O7/c1-7-30-17(27)21(23-13(3)26,18(28)31-8-2)12-15-14-10-9-11-22-16(14)25(24-15)19(29)32-20(4,5)6/h9-11H,7-8,12H2,1-6H3,(H,23,26)
InChIKeyOIMLAIHHBJWUJX-UHFFFAOYSA-N
MW448.48 g/mol
LogP1.76
Rot. Bonds7

About diethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate

diethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate (PubChem CID 71720919) has the molecular formula C21H28N4O7 and a molecular weight of 448.48 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate
PubChem CID71720919
Molecular FormulaC21H28N4O7
Molecular Weight448.48 g/mol
Exact Mass448.20
IUPAC Namediethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1nn(C(=O)OC(C)(C)C)c2ncccc12)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C21H28N4O7/c1-7-30-17(27)21(23-13(3)26,18(28)31-8-2)12-15-14-10-9-11-22-16(14)25(24-15)19(29)32-20(4,5)6/h9-11H,7-8,12H2,1-6H3,(H,23,26)
InChIKeyOIMLAIHHBJWUJX-UHFFFAOYSA-N
XLogP1.76
TPSA138.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate (CID 71720919) is diethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate is CCOC(=O)C(Cc1nn(C(=O)OC(C)(C)C)c2ncccc12)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate?
The InChIKey is OIMLAIHHBJWUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O7/c1-7-30-17(27)21(23-13(3)26,18(28)31-8-2)12-15-14-10-9-11-22-16(14)25(24-15)19(29)32-20(4,5)6/h9-11H,7-8,12H2,1-6H3,(H,23,26).
What are the key properties of diethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate?
diethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate has a molecular weight of 448.48 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]propanedioate is sourced from PubChem (CID 71720919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).